1-ethyl-4-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)pyrrolidin-2-one

• ChemBase编号: 518222
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c2n(cnc2c2ccccc2)C2CC(=O)N(C2)CC)c2n(nc1)cccn2
• Canonical SMILES: CCN1CC(CC1=O)n1cnc(c1c1cnn2c1nccc2)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-2-25-13-16(11-18(25)28)26-14-23-19(15-7-4-3-5-8-15)20(26)17-12-24-27-10-6-9-22-21(17)27/h3-10,12,14,16H,2,11,13H2,1H3
• InChIKey: FFBXZTNQNPIMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazol-1-yl)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-(4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazol-1-yl)pyrrolidin-2-one
• 别名: 1-ethyl-4-(4-phenyl-5-pyrazolo[1,5-a]pyrimidin-3-yl-1H-imidazol-1-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8803731
• LogD (pH = 7.4): 1.9578329
• Log P: 1.9589365
• 摩尔折射率: 116.2524 cm^3
• 极化性: 42.656128 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4